CID 11120178

161462-35-7

Structural Information

Molecular Formula
C14H13F3O2S
SMILES
CSC1=C(C=CC(=C1)C(F)(F)F)C(=O)CC(=O)C2CC2
InChI
InChI=1S/C14H13F3O2S/c1-20-13-6-9(14(15,16)17)4-5-10(13)12(19)7-11(18)8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKey
OYNXTMQAMZKUPL-UHFFFAOYSA-N
Compound name
1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

59
Patents

302.05884 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06612 153.1
[M+Na]+ 325.04806 161.8
[M-H]- 301.05156 156.6
[M+NH4]+ 320.09266 164.0
[M+K]+ 341.02200 157.0
[M+H-H2O]+ 285.05610 143.8
[M+HCOO]- 347.05704 165.7
[M+CH3COO]- 361.07269 205.0
[M+Na-2H]- 323.03351 152.6
[M]+ 302.05829 155.2
[M]- 302.05939 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe